SARS-CoV-2 main protease targeting potent fluorescent inhibitors: Repurposing thioxanthones.

ABSTRACT: The coronavirus disease, COVID-19, is the major focus of the whole world due to insufficient treatment options. It has spread all around the world and is responsible for the death of numerous human beings. The future consequences for the disease survivors are still unknown. Hence, all contributions to understand the disease and effectively inhibit the effects of the disease have great importance. In this study, different thioxanthone based molecules, which are known to be fluorescent compounds, were selectively chosen to study if they can inhibit the main protease of SARS-CoV-2 using various computational tools. All candidate ligands were optimized, molecular docking and adsorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted and subsequently, some were

SUBMITTER: Batibay GS 

PROVIDER: S-EPMC10388053 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature